2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid

C16H16N2O3 — CID 62365403

IUPAC2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid
SMILESNc1ccc(NC2CCOc3ccccc32)cc1C(=O)O
InChIInChI=1S/C16H16N2O3/c17-13-6-5-10(9-12(13)16(19)20)18-14-7-8-21-15-4-2-1-3-11(14)15/h1-6,9,14,18H,7-8,17H2,(H,19,20)
InChIKeyWSJZCQQYRKOYFM-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.90
Rot. Bonds3

About 2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid

2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid (PubChem CID 62365403) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid
PubChem CID62365403
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid
SMILESNc1ccc(NC2CCOc3ccccc32)cc1C(=O)O
InChIInChI=1S/C16H16N2O3/c17-13-6-5-10(9-12(13)16(19)20)18-14-7-8-21-15-4-2-1-3-11(14)15/h1-6,9,14,18H,7-8,17H2,(H,19,20)
InChIKeyWSJZCQQYRKOYFM-UHFFFAOYSA-N
XLogP2.90
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dihydro-2H-chromen-4-ylamino)-2-fluorobenzamide
CID 43705298
N-(4-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43194572
1-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenyl]ethanone
CID 115577788
4-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylbenzoic acid
CID 81282707
N-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 107571684
2-(3,4-dihydro-2H-chromen-4-ylamino)pyridine-4-carboxylic acid
CID 60716381
N-(3,4-dihydro-2H-chromen-4-yl)-2-hydrazinylpyridin-4-amine
CID 113368245
N-(3-amino-4-bromophenyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 79754301
N-(4-chloro-3-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43719468
2-amino-5-(cyclooctylamino)benzoic acid
CID 60989029
1-N-(3,4-dihydro-2H-chromen-4-yl)-4-fluorobenzene-1,2-diamine
CID 62367472
N-(3,4-dihydro-2H-chromen-4-yl)-5-methylpyridin-3-amine
CID 103932297

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid?
The IUPAC name of 2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid (CID 62365403) is 2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid.
What is the SMILES notation for 2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid?
The canonical SMILES for 2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid is Nc1ccc(NC2CCOc3ccccc32)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid?
The InChIKey is WSJZCQQYRKOYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-13-6-5-10(9-12(13)16(19)20)18-14-7-8-21-15-4-2-1-3-11(14)15/h1-6,9,14,18H,7-8,17H2,(H,19,20).
What are the key properties of 2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid?
2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid is sourced from PubChem (CID 62365403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).